<trans-title xml:lang="en">First-principles study of structure, electronic structure and thermoelectric properties for Co2-based Heusler alloys Co2FeAl1–xSix (x = 0.25, x = 0.5, x = 0.75) </trans-title>

Yan-Min Yang; Jia Li; Hong-Ran Ma; Guang Yang; Xiu-Juan Mao; Cong-Cong Li

doi:10.7498/aps.68.20181641

Acta Physica Sinica, Volume. 68, Issue 4, 046101-1(2019)

First-principles study of structure, electronic structure and thermoelectric properties for Co₂-based Heusler alloys Co₂FeAl_1–xSi_x (x = 0.25, x = 0.5, x = 0.75)

Yan-Min Yang... Jia Li*, Hong-Ran Ma, Guang Yang, Xiu-Juan Mao and Cong-Cong Li |Show fewer author(s)

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Fig. 1. (a) L2₁ structure of Co₂FeAl_1－_xSi_x (x = 0.25); (b)thin film structure of Co₂FeAl_0.75Si_0.25. (a) Co₂FeAl₁_－xSi_x (x = 0.25)的L2₁结构; (b) Co₂FeAl_0.75Si_0.25的薄膜结构

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Fig. 2. Optimization curves of lattice constant for Co₂FeAl_1－_xSi_x alloy under ferromagnetic and antiferromagnetic magnetic order. Co₂FeAl_1－_xSi_x合金在铁磁态(FM)和反铁磁态(AFM)下的晶格常数优化曲线 (a) x = 0.25; (b) x = 0.5; (c) x = 0.75

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Fig. 3. Energy band structure of (a) Co₂FeAl_0.75Si_0.25, (b) Co₂FeAl_0.5Si_0.5 and (c) Co₂FeAl_0.25Si_0.75. (a) Co₂FeAl_0.75Si_0.25, (b) Co₂FeAl_0.5Si_0.5和(c) Co₂FeAl_0.25Si_0.75的能带结构

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Fig. 4. Thetotaland atom-projected density of states for Heusler alloys Co₂FeAl₁_－xSi_x (x = 0.25, 0.5, 0.75） film in (a), (b) and (c). (a) Co₂FeAl_0.75Si_0.25,(b) Co₂FeAl_0.5Si_0.5和(c) Co₂FeAl_0.25Si_0.75的总态密度和分态密度

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Fig. 5. The transport properties with variation of chemical potential for Co₂FeAl_1－_xSi_x(x = 0.25, 0.5 and 0.75). The case of x = 0.25 corresponds to (a), (b), (c) and (d), and the case of x = 0.5 corresponds to (e), (f), (g) and (h), and the case of x = 0.75 corresponds to (i), (j), (k) and (l). The four columns from left to right correspond to the Seebeck coefficients S, electrical conductivity , electronic thermal conductivity and PF ( ), respectively. Co₂FeAl_0.75Si_0.25向下自旋态的(a)Seebeck系数, (b)电导, (c)热导和(d)功率因子随化学势的变化; Co₂FeAl_0.5Si_0.5向下自旋态的(e) Seebeck系数, (f)电导, (g)热导和(h) 功率因子随化学势的变化; Co₂FeAl_0.25Si_0.75向下自旋态的(i)Seebeck系数, (j)电导, (k)热导和(l)功率因子随化学势的变化

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Fig. 6. Full phonon spectra of Co₂FeAl₁_－xSi_x (x = 0.25, 0.5 and 0.75) alloys in (a), (b) and (c). The temperature dependent heat capacity C_v with an inset graph showing the temperaturefrom 180 K to 250 K in (d). Co₂FeAl₁_－xSi_x合金在x = 0.25, 0.5, 0.75时的声子谱及比热容 (a) Co₂FeAl₁_－xSi_x (x = 0.25), (b) Co₂FeAl₁_－xSi_x (x = 0.5)和(c) Co₂FeAl₁_－xSi_x (x = 0.75)的声子谱; (d) Co₂FeAl₁_－xSi_x (x = 0.25, 0.5, 0.75)的比热容随温度的变化

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Fig. 7. Thetotaland atom-projected density of states for Co₂FeAl₁_－xSi_x (x = 0.25, 0.5 and 0.75) film in (a), (b) and (c). (a) Co₂FeAl_0.75Si_0.25, (b) Co₂FeAl_0.5Si_0.5和(c) Co₂FeAl_0.25Si_0.75薄膜的总态密度和原子分态密度

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Fig. 8. Calculated total energies as a function of the c/a ratio for Co₂FeAl₁_－xSi_x (x = 0.25, 0.5 and 0.75) Heusler alloys in (a), (b) and (c) andfilm materials in (d), (e) and (f). (a) x = 0.25,(b) x = 0.5和(c) x = 0.75替代浓度下Co₂FeAl₁_－xSi_x合金体相的总能量差与畸变度c/a的关系; (d) x = 0.25, (e) x = 0.5和(f) x = 0.75替代浓度下Co₂FeAl_1－_xSi_x薄膜的驱动力与畸变度c/a的关系

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Fig. 9. The total magnetic moment and the magnetic moment of each atom of Co₂FeAl_1－_xSi_x film change with distortion at x = 0.25, x = 0.5 and x = 0.75 in (a), (b) and (c). (a) x = 0.25,(b) x = 0.5和(c) x = 0.75替代浓度下Co₂FeAl_1－_xSi_x合金薄膜的总磁矩及各原子总磁矩随畸变度的变化

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Table 1.
Lattice parameters and magnetic moments of Co₂FeAl₁_－xSi_x alloys at x = 0.25, 0.5 and 0.75.
Co₂FeAl₁_－xSi_x合金在x = 0.25, 0.5, 0.75时的晶格参数及磁矩

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Table 1.
Lattice parameters and magnetic moments of Co₂FeAl₁_－xSi_x alloys at x = 0.25, 0.5 and 0.75.
Co₂FeAl₁_－xSi_x合金在x = 0.25, 0.5, 0.75时的晶格参数及磁矩

	a/Å	m_Al/ ${{\text{μ}}_{\rm{B}}}$	m_Si/ ${{\text{μ}}_{\rm{B}}}$	m_Fe/ ${{\text{μ}}_{\rm{B}}}$	m_Co/ ${{\text{μ}}_{\rm{B}}}$	M_t/ ${{\text{μ}}_{\rm{B}}}$
Co₂FeAl_0.75Si_0.25	5.6520	–0.053	–0.039	2.998	1.262	5.473
Co₂FeAl_0.5Si_0.5	5.6607	–0.046	–0.028	3.037	1.337	5.688
Co₂FeAl_0.25Si_0.75	5.6406	–0.038	–0.012	3.094	1.400	5.891

Table 2.
The calculated cubic elastic constant C₁₁, C₁₂, C₄₄, shear modulus G_v, G_R and G_H in GPa.
计算的Co₂FeAl₁_－xSi_x (x = 0.25, x = 0.5, x = 0.75)合金的弹性常数、体模量及剪切模量

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Table 2.
The calculated cubic elastic constant C₁₁, C₁₂, C₄₄, shear modulus G_v, G_R and G_H in GPa.
计算的Co₂FeAl₁_－xSi_x (x = 0.25, x = 0.5, x = 0.75)合金的弹性常数、体模量及剪切模量

	C₁₁/GPa	C₁₂/GPa	C₄₄/GPa	B/GPa	G_V/GPa	G_R/GPa	G_H/GPa
Co₂FeAl_0.75Si_0.25	247.38	166.97	142.33	193.77	101.48	70.60	86.04
Co₂FeAl_0.5Si_0.5	266.15	143.57	141.73	184.43	109.55	92.94	101.25
Co₂FeAl_0.25Si_0.75	176.46	51.042	137.67	92.85	107.69	93.14	100.42

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Yan-Min Yang, Jia Li, Hong-Ran Ma, Guang Yang, Xiu-Juan Mao, Cong-Cong Li. First-principles study of structure, electronic structure and thermoelectric properties for Co₂-based Heusler alloys Co₂FeAl_1–xSi_x (x = 0.25, x = 0.5, x = 0.75) [J]. Acta Physica Sinica, 2019, 68(4): 046101-1

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Paper Information

Received: Sep. 3, 2018

Accepted: --

Published Online: Sep. 16, 2020

The Author Email:

DOI:10.7498/aps.68.20181641

Topics

Nuclear physics

Particles and fields

Particle and nuclear astrophysics and cosmology

Table 1. Lattice parameters and magnetic moments of Co2FeAl1－xSix alloys at x = 0.25, 0.5 and 0.75. Co2FeAl1－xSix合金在x = 0.25, 0.5, 0.75时的晶格参数及磁矩

Table 1. Lattice parameters and magnetic moments of Co2FeAl1－xSix alloys at x = 0.25, 0.5 and 0.75. Co2FeAl1－xSix合金在x = 0.25, 0.5, 0.75时的晶格参数及磁矩

Table 2. The calculated cubic elastic constant C11, C12, C44, shear modulus Gv, GR and GH in GPa. 计算的Co2FeAl1－xSix (x = 0.25, x = 0.5, x = 0.75)合金的弹性常数、体模量及剪切模量

Table 2. The calculated cubic elastic constant C11, C12, C44, shear modulus Gv, GR and GH in GPa. 计算的Co2FeAl1－xSix (x = 0.25, x = 0.5, x = 0.75)合金的弹性常数、体模量及剪切模量

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Table 1.
Lattice parameters and magnetic moments of Co₂FeAl₁_－xSi_x alloys at x = 0.25, 0.5 and 0.75.
Co₂FeAl₁_－xSi_x合金在x = 0.25, 0.5, 0.75时的晶格参数及磁矩

Table 1.
Lattice parameters and magnetic moments of Co₂FeAl₁_－xSi_x alloys at x = 0.25, 0.5 and 0.75.
Co₂FeAl₁_－xSi_x合金在x = 0.25, 0.5, 0.75时的晶格参数及磁矩

Table 2.
The calculated cubic elastic constant C₁₁, C₁₂, C₄₄, shear modulus G_v, G_R and G_H in GPa.
计算的Co₂FeAl₁_－xSi_x (x = 0.25, x = 0.5, x = 0.75)合金的弹性常数、体模量及剪切模量

Table 2.
The calculated cubic elastic constant C₁₁, C₁₂, C₄₄, shear modulus G_v, G_R and G_H in GPa.
计算的Co₂FeAl₁_－xSi_x (x = 0.25, x = 0.5, x = 0.75)合金的弹性常数、体模量及剪切模量